class PhonopyGruneisen: def __init__(self, phonon, phonon_plus, phonon_minus): self._phonon = phonon self._phonon_plus = phonon_plus self._phonon_minus = phonon_minus self._mesh = None self._band_structure = None def set_mesh(self, mesh, shift=None, is_gamma_center=False): self._mesh = GruneisenMesh(self._phonon, self._phonon_plus, self._phonon_minus, mesh, shift=shift, is_gamma_center=is_gamma_center) def write_yaml_mesh(self): self._mesh.write_yaml() def plot_mesh(self, cutoff_frequency=None, color_scheme=None, marker='o', markersize=None): return self._mesh.plot(cutoff_frequency=cutoff_frequency, color_scheme=color_scheme, marker=marker, markersize=markersize) def set_band_structure(self, paths, num_points): self._band_structure = GruneisenBand(self._phonon, self._phonon_plus, self._phonon_minus, paths, num_points) def write_yaml_band_structure(self): self._band_structure.write_yaml() def plot_band_structure(self, epsilon=1e-4, color_scheme=None): return self._band_structure.plot(epsilon=epsilon, color_scheme=color_scheme)
def set_mesh(self, mesh, grid_shift=None, is_gamma_center=False): self._mesh = GruneisenMesh(self._phonon, self._phonon_plus, self._phonon_minus, mesh, grid_shift=grid_shift, is_gamma_center=is_gamma_center)
def set_mesh(self, mesh, shift=None, is_gamma_center=False): self._mesh = GruneisenMesh(self._phonon, self._phonon_plus, self._phonon_minus, mesh, shift=shift, is_gamma_center=is_gamma_center)
class PhonopyGruneisen: def __init__(self, phonon, phonon_plus, phonon_minus): self._phonon = phonon self._phonon_plus = phonon_plus self._phonon_minus = phonon_minus self._mesh = None self._band_structure = None def set_mesh(self, mesh, grid_shift=None, is_gamma_center=False): self._mesh = GruneisenMesh(self._phonon, self._phonon_plus, self._phonon_minus, mesh, grid_shift=grid_shift, is_gamma_center=is_gamma_center) def write_yaml_mesh(self): self._mesh.write_yaml() def plot_mesh(self, cutoff_frequency=None, color_scheme=None, marker='o', markersize=None): return self._mesh.plot(cutoff_frequency=cutoff_frequency, color_scheme=color_scheme, marker=marker, markersize=markersize) def set_band_structure(self, paths, num_points): self._band_structure = GruneisenBand(self._phonon, self._phonon_plus, self._phonon_minus, paths, num_points) def write_yaml_band_structure(self): self._band_structure.write_yaml() def plot_band_structure(self, epsilon=1e-4, color_scheme=None): return self._band_structure.plot(epsilon=epsilon, color_scheme=color_scheme)
def set_mesh(self, mesh, shift=None, is_time_reversal=True, is_gamma_center=False, is_mesh_symmetry=True): for phonon in (self._phonon, self._phonon_plus, self._phonon_minus): if phonon.get_dynamical_matrix() is None: print "Warning: Dynamical matrix has not yet built." return False self._mesh = GruneisenMesh(self._phonon, self._phonon_plus, self._phonon_minus, mesh, shift=shift, is_time_reversal=is_time_reversal, is_gamma_center=is_gamma_center, is_mesh_symmetry=is_mesh_symmetry) return True
def set_mesh(self, mesh, shift=None, is_time_reversal=True, is_gamma_center=False, is_mesh_symmetry=True): for phonon in (self._phonon, self._phonon_plus, self._phonon_minus): if phonon.get_dynamical_matrix() is None: print("Warning: Dynamical matrix has not yet built.") return False self._mesh = GruneisenMesh(self._phonon, self._phonon_plus, self._phonon_minus, mesh, shift=shift, is_time_reversal=is_time_reversal, is_gamma_center=is_gamma_center, is_mesh_symmetry=is_mesh_symmetry) return True
class PhonopyGruneisen: def __init__(self, phonon, phonon_plus, phonon_minus): self._phonon = phonon self._phonon_plus = phonon_plus self._phonon_minus = phonon_minus self._mesh = None self._band_structure = None self._thermal_properties = None def get_phonon(self): return self._phonon def set_mesh(self, mesh, shift=None, is_time_reversal=True, is_gamma_center=False, is_mesh_symmetry=True): for phonon in (self._phonon, self._phonon_plus, self._phonon_minus): if phonon.get_dynamical_matrix() is None: print "Warning: Dynamical matrix has not yet built." return False self._mesh = GruneisenMesh(self._phonon, self._phonon_plus, self._phonon_minus, mesh, shift=shift, is_time_reversal=is_time_reversal, is_gamma_center=is_gamma_center, is_mesh_symmetry=is_mesh_symmetry) return True def get_mesh(self): return self._mesh def write_yaml_mesh(self): self._mesh.write_yaml() def write_hdf5_mesh(self): self._mesh.write_hdf5() def plot_mesh(self, cutoff_frequency=None, color_scheme=None, marker='o', markersize=None): return self._mesh.plot(cutoff_frequency=cutoff_frequency, color_scheme=color_scheme, marker=marker, markersize=markersize) def set_band_structure(self, paths, num_points): self._band_structure = GruneisenBand(self._phonon, self._phonon_plus, self._phonon_minus, paths, num_points) def get_band_structure(self): return self._band_structure def write_yaml_band_structure(self): self._band_structure.write_yaml() def plot_band_structure(self, epsilon=1e-4, color_scheme=None): return self._band_structure.plot(epsilon=epsilon, color_scheme=color_scheme) def set_thermal_properties(self, volumes, t_step=2, t_max=2004, t_min=0, cutoff_frequency=None): self._thermal_properties = GruneisenThermalProperties( self._mesh, volumes, t_step=t_step, t_max=t_max, t_min=t_min, cutoff_frequency=cutoff_frequency) def get_thermal_properties(self): return self._thermal_properties def write_yaml_thermal_properties(self, filename='thermal_properties'): self._thermal_properties.write_yaml(filename=filename)
class PhonopyGruneisen: def __init__(self, phonon, phonon_plus, phonon_minus): self._phonon = phonon self._phonon_plus = phonon_plus self._phonon_minus = phonon_minus self._mesh = None self._band_structure = None self._thermal_properties = None def get_phonon(self): return self._phonon def set_mesh(self, mesh, shift=None, is_time_reversal=True, is_gamma_center=False, is_mesh_symmetry=True): for phonon in (self._phonon, self._phonon_plus, self._phonon_minus): if phonon.get_dynamical_matrix() is None: print("Warning: Dynamical matrix has not yet built.") return False self._mesh = GruneisenMesh(self._phonon, self._phonon_plus, self._phonon_minus, mesh, shift=shift, is_time_reversal=is_time_reversal, is_gamma_center=is_gamma_center, is_mesh_symmetry=is_mesh_symmetry) return True def get_mesh(self): return self._mesh def write_yaml_mesh(self): self._mesh.write_yaml() def write_hdf5_mesh(self): self._mesh.write_hdf5() def plot_mesh(self, cutoff_frequency=None, color_scheme=None, marker='o', markersize=None): return self._mesh.plot(cutoff_frequency=cutoff_frequency, color_scheme=color_scheme, marker=marker, markersize=markersize) def set_band_structure(self, paths, num_points): self._band_structure = GruneisenBand(self._phonon, self._phonon_plus, self._phonon_minus, paths, num_points) def get_band_structure(self): return self._band_structure def write_yaml_band_structure(self): self._band_structure.write_yaml() def plot_band_structure(self, epsilon=1e-4, color_scheme=None): return self._band_structure.plot(epsilon=epsilon, color_scheme=color_scheme) def set_thermal_properties(self, volumes, t_step=2, t_max=2004, t_min=0, cutoff_frequency=None): self._thermal_properties = GruneisenThermalProperties( self._mesh, volumes, t_step=t_step, t_max=t_max, t_min=t_min, cutoff_frequency=cutoff_frequency) def get_thermal_properties(self): return self._thermal_properties def write_yaml_thermal_properties(self, filename='thermal_properties'): self._thermal_properties.write_yaml(filename=filename)